N-(2-bromophenyl)-2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C24H23BrN2O5S — CID 126350643

About N-(2-bromophenyl)-2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(2-bromophenyl)-2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126350643) has the molecular formula C24H23BrN2O5S and a molecular weight of 531.43 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-bromophenyl)-2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126350643
• Molecular Formula: C24H23BrN2O5S
• Molecular Weight: 531.43 g/mol
• Exact Mass: 530.05
• IUPAC Name: N-(2-bromophenyl)-2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)cc(OCC)c1OC
• InChI: InChI=1S/C24H23BrN2O5S/c1-4-8-16-11-15(12-19(32-5-2)22(16)31-3)13-20-23(29)27(24(30)33-20)14-21(28)26-18-10-7-6-9-17(18)25/h4,6-7,9-13H,1,5,8,14H2,2-3H3,(H,26,28)/b20-13+
• InChIKey: GHFFODRANBBKPE-DEDYPNTBSA-N
• XLogP: 5.26
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.43
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(2-bromophenyl)-2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126350643) is N-(2-bromophenyl)-2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(2-bromophenyl)-2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(2-bromophenyl)-2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)cc(OCC)c1OC.

What is the InChIKey of N-(2-bromophenyl)-2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is GHFFODRANBBKPE-DEDYPNTBSA-N. The full InChI is InChI=1S/C24H23BrN2O5S/c1-4-8-16-11-15(12-19(32-5-2)22(16)31-3)13-20-23(29)27(24(30)33-20)14-21(28)26-18-10-7-6-9-17(18)25/h4,6-7,9-13H,1,5,8,14H2,2-3H3,(H,26,28)/b20-13+.

What are the key properties of N-(2-bromophenyl)-2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(2-bromophenyl)-2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 531.43 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromophenyl)-2-[(5E)-5-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126350643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).